3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 775406
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N4O2/c1-14-19(15(2)24(4)22-14)21-20(25)18-7-5-6-16(10-18)11-23(3)12-17-8-9-26-13-17/h5-10,13H,11-12H2,1-4H3,(H,21,25)
• InChIKey: GYPFNQHPMBYGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 3-{[(3-furylmethyl)(methyl)amino]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.547643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76452535
• LogD (pH = 7.4): 2.344378
• Log P: 2.6300375
• 摩尔折射率: 115.9048 cm^3
• 极化性: 38.531944 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6